Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 5: Materials for Storage and Conversion of Energy I
MM 5.1: Talk
Monday, March 18, 2024, 10:15–10:30, C 264
"Watt’s Up" with 7Li: Computing NMR Parameters in Battery Materials Using an All-Electron DFT QM/MM approach — •Federico Civaia1, Simone S. Köcher2, Karsten Reuter1, and Christoph Scheurer1 — 1Fritz-Haber-Institut der MPG, Berlin, Germany — 2Institute of Energy and Climate Research (IEK-9), Forschungszentrum Jülich GmbH, Jülich, Germany
Solid-state electrolytes are crucial in lithium-ion battery research, because of the pressing need for safe and durable high-energy storage solutions. Understanding Li-ion dynamics in these materials is essential for developing improved battery materials. Owing to its non-destructive nature and sensitivity to atomic environments, solid-state nuclear magnetic resonance (SS-NMR) spectroscopy has become an invaluable tool for probing diverse Li-ion environments and investigating Li-ion mobility.
In order to facilitate interpretation of experimental Li SS-NMR spectra, we are setting up a new computational reference scale for a wide range of diamagnetic Li compounds. The efficient calculation of NMR parameters such as the electric field gradient tensor is enabled through the use of the linear-scaling ab initio all-electron density-functional theory code FermiONs++ [1] and a solid-state embedding method. The latter hybrid QM/MM (quantum mechanics/molecular mechanics) approach is validated against traditional periodic calculations of SS-NMR parameters for ideal reference systems.
[1] J. Kussman et al., J. Chem. Phys. 138, 134114 (2013); J. Chem. Theory Comput. 11, 918 (2015).
Keywords: Solid-State; DFT; QM/MM; NMR; FermiONs++